(Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide

C26H22FN7O2 — CID 90002840

About (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide

(Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide (PubChem CID 90002840) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide
• PubChem CID: 90002840
• Molecular Formula: C26H22FN7O2
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.18
• IUPAC Name: (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide
• SMILES: N#C/C(=C/C1CC1)C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C26H22FN7O2/c27-21-13-19(36-18-4-2-1-3-5-18)8-9-20(21)23-22-24(29)31-15-32-25(22)34(33-23)11-10-30-26(35)17(14-28)12-16-6-7-16/h1-5,8-9,12-13,15-16H,6-7,10-11H2,(H,30,35)(H2,29,31,32)/b17-12-
• InChIKey: ZCEIOGLJLHVJDY-ATVHPVEESA-N
• XLogP: 3.98
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide?

The IUPAC name of (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide (CID 90002840) is (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide?

The canonical SMILES for (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide is N#C/C(=C/C1CC1)C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide?

The InChIKey is ZCEIOGLJLHVJDY-ATVHPVEESA-N. The full InChI is InChI=1S/C26H22FN7O2/c27-21-13-19(36-18-4-2-1-3-5-18)8-9-20(21)23-22-24(29)31-15-32-25(22)34(33-23)11-10-30-26(35)17(14-28)12-16-6-7-16/h1-5,8-9,12-13,15-16H,6-7,10-11H2,(H,30,35)(H2,29,31,32)/b17-12-.

What are the key properties of (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide?

(Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide has a molecular weight of 483.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 90002840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).